(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide

C18H19N3O2 — CID 167111761

IUPAC(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide
SMILESC/N=C(C(\C(N)=O)=C(/C)N)/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(19)16(18(20)22)17(21-2)13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-11H,19H2,1-2H3,(H2,20,22)/b16-12-,21-17-
InChIKeyPZSRFJHFWNLEMF-YXRRRITLSA-N
MW309.37 g/mol
LogP2.62
Rot. Bonds5

About (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide

(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide (PubChem CID 167111761) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide
PubChem CID167111761
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide
SMILESC/N=C(C(\C(N)=O)=C(/C)N)/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(19)16(18(20)22)17(21-2)13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-11H,19H2,1-2H3,(H2,20,22)/b16-12-,21-17-
InChIKeyPZSRFJHFWNLEMF-YXRRRITLSA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
4-phenoxybenzoic acid;hydrochloride
CID 70385625
2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione
CID 90695986
(E)-but-2-enedioic acid;4-phenoxybenzamide
CID 68593915
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
4-phenoxybenzoyl bromide
CID 116924551
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
4-phenoxybenzoyl cyanide
CID 20510497
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
4-(4-carbamoylphenoxy)benzamide
CID 156597124

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide?
The IUPAC name of (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide (CID 167111761) is (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide is C/N=C(C(\C(N)=O)=C(/C)N)/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide?
The InChIKey is PZSRFJHFWNLEMF-YXRRRITLSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(19)16(18(20)22)17(21-2)13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-11H,19H2,1-2H3,(H2,20,22)/b16-12-,21-17-.
What are the key properties of (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide?
(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide is sourced from PubChem (CID 167111761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).